(3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid

C20H27NO5 — CID 120978026

IUPAC(3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)COc1cccc(OCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1
InChIInChI=1S/C20H27NO5/c1-13(2)11-25-15-4-3-5-16(8-15)26-12-19(22)21-9-17(14-6-7-14)18(10-21)20(23)24/h3-5,8,13-14,17-18H,6-7,9-12H2,1-2H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyIVODKKQCZAWFTA-MSOLQXFVSA-N
MW361.44 g/mol
LogP2.67
Rot. Bonds8

About (3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978026) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120978026
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)COc1cccc(OCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1
InChIInChI=1S/C20H27NO5/c1-13(2)11-25-15-4-3-5-16(8-15)26-12-19(22)21-9-17(14-6-7-14)18(10-21)20(23)24/h3-5,8,13-14,17-18H,6-7,9-12H2,1-2H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyIVODKKQCZAWFTA-MSOLQXFVSA-N
XLogP2.67
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[2-(3-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120978568
(3R,4R)-4-cyclopropyl-1-[2-(4-propoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979396
(3R,4R)-1-[2-(4-tert-butylphenoxy)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979912
(3R,4R)-4-cyclopropyl-1-[2-(4-fluorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979927
(3R,4R)-4-cyclopropyl-1-[2-[4-(trifluoromethyl)phenoxy]acetyl]pyrrolidine-3-carboxylic acid
CID 120978452
(3R,4R)-4-cyclopropyl-1-[2-(2-phenylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979106
(3R,4R)-4-cyclopropyl-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979623
(3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952417
(3R,4R)-4-cyclopropyl-1-(2-phenylmethoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120978786
(3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120978923
1-[2-(3-ethylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721723
ethyl 2-[3-(2-methylpropoxy)phenoxy]acetate
CID 86689297

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid (CID 120978026) is (3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid is CC(C)COc1cccc(OCC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IVODKKQCZAWFTA-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H27NO5/c1-13(2)11-25-15-4-3-5-16(8-15)26-12-19(22)21-9-17(14-6-7-14)18(10-21)20(23)24/h3-5,8,13-14,17-18H,6-7,9-12H2,1-2H3,(H,23,24)/t17-,18+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-[3-(2-methylpropoxy)phenoxy]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).